Dalton - A quantum chemical software tool

A quantum chemical software tool used by more than a thousand research-institutions and universities all over the world.

John Dalton - father of the modern atomic theory. Foto: Wikimedia Commons

About the project

Most people working at the Theoretical Chemistry group in Oslo participate in the development of the software-package DALTON, which is based on an international project (mainly in Scandinavia). More than a thousand research-institutions and universities all over the world use the code, consisting of an excess of 700 000 lines. DALTON is thereby one of the most wide spread quantum chemical software tools available.

Testing the code on real problems is an important and time-consuming part of our development. We here prefer to collaborate with people with expertise in different areas of research. If you have suggestions for such collaborations we'll be happy to hear from you.

Starting from the Schrödinger-equation, ab initio quantum mechanical tools to study molecules are created (ab initio means from scratch). Such ab initio tools can be compared to the functions of a calculator. The calculator can with some experience be used to calculate chemical properties.

Based on the Schrödinger-equation a detailed description of chemical systems can be obtained, and for small systems (up to about 10 atoms) highly accurate calculations can be performed. The accuracy in such calculations on small systems have in many cases proven more accurate than current experimental results.

To obtain similar accuracy for large systems, the cost of the calculations has to be reduced and our current developments go in this direction. DALTON has allready been used to calculate properties of molecules consisting of more than 1 000 atoms, and in a few years we expect this limit to be above 10 000 atoms. 

 

Homepage of Dalton

 

Published Nov. 29, 2010 3:54 PM - Last modified May 30, 2012 10:17 AM